6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]pyridin-2-amine

C28H36ClFN8O2Si — CID 59682963

IUPAC6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]pyridin-2-amine
SMILESC[Si](C)(C)CCOCn1ccc(Nc2cccc(CC3(c4nn[nH]n4)CCC(Oc4cccc(Cl)c4F)CC3)n2)n1
InChIInChI=1S/C28H36ClFN8O2Si/c1-41(2,3)17-16-39-19-38-15-12-25(35-38)32-24-9-4-6-20(31-24)18-28(27-33-36-37-34-27)13-10-21(11-14-28)40-23-8-5-7-22(29)26(23)30/h4-9,12,15,21H,10-11,13-14,16-19H2,1-3H3,(H,31,32,35)(H,33,34,36,37)
InChIKeyAFCPEPDMXGWIHS-UHFFFAOYSA-N
MW599.19 g/mol
LogP6.14
Rot. Bonds12

About 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]pyridin-2-amine

6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]pyridin-2-amine (PubChem CID 59682963) has the molecular formula C28H36ClFN8O2Si and a molecular weight of 599.19 g/mol. Its IUPAC name is 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]pyridin-2-amine
PubChem CID59682963
Molecular FormulaC28H36ClFN8O2Si
Molecular Weight599.19 g/mol
Exact Mass598.24
IUPAC Name6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]pyridin-2-amine
SMILESC[Si](C)(C)CCOCn1ccc(Nc2cccc(CC3(c4nn[nH]n4)CCC(Oc4cccc(Cl)c4F)CC3)n2)n1
InChIInChI=1S/C28H36ClFN8O2Si/c1-41(2,3)17-16-39-19-38-15-12-25(35-38)32-24-9-4-6-20(31-24)18-28(27-33-36-37-34-27)13-10-21(11-14-28)40-23-8-5-7-22(29)26(23)30/h4-9,12,15,21H,10-11,13-14,16-19H2,1-3H3,(H,31,32,35)(H,33,34,36,37)
InChIKeyAFCPEPDMXGWIHS-UHFFFAOYSA-N
XLogP6.14
TPSA115.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.19
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]pyridin-2-amine?
The IUPAC name of 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]pyridin-2-amine (CID 59682963) is 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]pyridin-2-amine.
What is the SMILES notation for 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]pyridin-2-amine?
The canonical SMILES for 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]pyridin-2-amine is C[Si](C)(C)CCOCn1ccc(Nc2cccc(CC3(c4nn[nH]n4)CCC(Oc4cccc(Cl)c4F)CC3)n2)n1.
What is the InChIKey of 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]pyridin-2-amine?
The InChIKey is AFCPEPDMXGWIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClFN8O2Si/c1-41(2,3)17-16-39-19-38-15-12-25(35-38)32-24-9-4-6-20(31-24)18-28(27-33-36-37-34-27)13-10-21(11-14-28)40-23-8-5-7-22(29)26(23)30/h4-9,12,15,21H,10-11,13-14,16-19H2,1-3H3,(H,31,32,35)(H,33,34,36,37).
What are the key properties of 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]pyridin-2-amine?
6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]pyridin-2-amine has a molecular weight of 599.19 g/mol, XLogP of 6.14, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]pyridin-2-amine is sourced from PubChem (CID 59682963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).